2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid

C11H8BrN3O3S — CID 55176539

IUPAC2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid
SMILESNc1nc(C(=O)Nc2c(Br)cccc2C(=O)O)cs1
InChIInChI=1S/C11H8BrN3O3S/c12-6-3-1-2-5(10(17)18)8(6)15-9(16)7-4-19-11(13)14-7/h1-4H,(H2,13,14)(H,15,16)(H,17,18)
InChIKeyBAFARHFOQBVSNQ-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.44
Rot. Bonds3

About 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid

2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid (PubChem CID 55176539) has the molecular formula C11H8BrN3O3S and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid
PubChem CID55176539
Molecular FormulaC11H8BrN3O3S
Molecular Weight342.17 g/mol
Exact Mass340.95
IUPAC Name2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid
SMILESNc1nc(C(=O)Nc2c(Br)cccc2C(=O)O)cs1
InChIInChI=1S/C11H8BrN3O3S/c12-6-3-1-2-5(10(17)18)8(6)15-9(16)7-4-19-11(13)14-7/h1-4H,(H2,13,14)(H,15,16)(H,17,18)
InChIKeyBAFARHFOQBVSNQ-UHFFFAOYSA-N
XLogP2.44
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(2,4,6-tribromophenyl)-1,3-thiazole-4-carboxamide
CID 62786642
2-amino-N-(2,6-dibromo-4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 114209117
2-amino-N-(2,6-diethylphenyl)-1,3-thiazole-4-carboxamide
CID 55115870
3-bromo-2-(thiophene-2-carbonylamino)benzoic acid
CID 63113001
2-amino-N-(4-bromo-2,6-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 55116387
2-amino-N-(4-bromo-2,6-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 55116293
3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid
CID 79802679
3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551
3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
CID 63112917
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
6-[(2,6-dibromophenyl)carbamoyl]pyridine-2-carboxylic acid
CID 107602474
2-amino-N-(2-hydroxy-6-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 107680867

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid?
The IUPAC name of 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid (CID 55176539) is 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid.
What is the SMILES notation for 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid?
The canonical SMILES for 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid is Nc1nc(C(=O)Nc2c(Br)cccc2C(=O)O)cs1.
What is the InChIKey of 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid?
The InChIKey is BAFARHFOQBVSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3S/c12-6-3-1-2-5(10(17)18)8(6)15-9(16)7-4-19-11(13)14-7/h1-4H,(H2,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid?
2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid has a molecular weight of 342.17 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-3-bromobenzoic acid is sourced from PubChem (CID 55176539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).